Computational approaches to analyze various drug/ compound centered analysis often present a need to map attributes from multiple drug databases. In this study, we provide a Neo4j repository that integrates two of the most prominent open source drug databases, DrugBank and ChEMBL, with a goal of establishing an integrated data visualization and analysis tool for drug discovery studies. The drugs present in DrugBank are mapped to their counterparts in ChEMBL. The integration of these resources and the harmonization using knowledge graph serialization using Neo4j lead to identification of relationships between drugs and other related features that are otherwise spread across two different resources. A common data format, a prerequisite to populate the Neo4j database, enables users to identify new relationships central to drug discovery research, like Drug Target Interactions (DTI). The resource is freely available at: https://github.com/ambf0632/CompoundDB4j

中文翻译：

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CompoundDB4j：异构化学数据库的综合药物资源。

分析各种以药物/化合物为中心的分析的计算方法通常需要映射来自多个药物数据库的属性。在本研究中，我们提供了一个 Neo4j 存储库，该存储库集成了两个最著名的开源药物数据库 DrugBank 和 ChEMBL，旨在为药物发现研究建立一个集成的数据可视化和分析工具。DrugBank 中存在的药物被映射到它们在 ChEMBL 中的对应物。这些资源的整合和使用 Neo4j 的知识图序列化的协调导致识别药物和其他相关特征之间的关系，否则这些特征分布在两个不同的资源中。通用数据格式是填充 Neo4j 数据库的先决条件，使用户能够识别药物发现研究的核心新关系，比如药物靶点相互作用（DTI）。该资源可在以下位置免费获得：https://github.com/ambf0632/CompoundDB4j